In YBaCuFeO5, disorder in a maximal-entropy mixed phase favors coherent dispersive spin waves with acoustic and optical branches rather than destroying them.
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Self-interaction correction to density-functional approximations for many-electron systems
12 Pith papers cite this work, alongside 19,338 external citations. Polarity classification is still indexing.
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Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
The paper proposes a three-axis framework to organize hybrid quantum-classical DFT approaches and shows embedding methods suit current noisy hardware better than linear algebra speedups.
Junction-level quantum interference governs magnetotransport in disordered low-dimensional networks, with positive MR tied to overlap length and negative MR to lattice-mismatched heterojunctions.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
DFT plus Monte Carlo simulations predict itinerant ferromagnetism with Tc exceeding 160 K in p-doped MoS2 monolayers at 9% V concentration.
SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.
Dynamic charges in a qNEP model become essential at high temperatures for correctly predicting longitudinal optical phonon features and infrared reflectance in TiO2 via Green-Kubo MD.
NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.
citing papers explorer
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Coherent spin waves in a maximal entropy phase
In YBaCuFeO5, disorder in a maximal-entropy mixed phase favors coherent dispersive spin waves with acoustic and optical branches rather than destroying them.
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Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
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Ab initio theory of polarons: formalism and applications
A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
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Hybrid Quantum-Classical Density Functional Theory: A Structured Framework
The paper proposes a three-axis framework to organize hybrid quantum-classical DFT approaches and shows embedding methods suit current noisy hardware better than linear algebra speedups.
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Quantum Limits of Electronic Transport in Nanostructured Macroscopic Conductors
Junction-level quantum interference governs magnetotransport in disordered low-dimensional networks, with positive MR tied to overlap length and negative MR to lattice-mismatched heterojunctions.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
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Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
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Itinerant Ferromagnetism in p-doped Monolayers of MoS2
DFT plus Monte Carlo simulations predict itinerant ferromagnetism with Tc exceeding 160 K in p-doped MoS2 monolayers at 9% V concentration.
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SALMON 2.3: Implementation of divide-and-conquer ground-state initialization for large-scale real-time TDDFT
SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.
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Dynamic charges effect on infrared dielectric response of polar materials
Dynamic charges in a qNEP model become essential at high temperatures for correctly predicting longitudinal optical phonon features and infrared reflectance in TiO2 via Green-Kubo MD.
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Polaron Conductivity in $\alpha$-Fe2O3 Quenched by Adsorbed NO2
NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.